2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide

C23H25FN6O3S — CID 67323327

IUPAC2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide
SMILESCC[C@]1(c2cn(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(CC(N)=O)nc4c23)CCNC[C@H]1F
InChIInChI=1S/C23H25FN6O3S/c1-2-23(8-9-26-12-17(23)24)15-13-30(34(32,33)14-6-4-3-5-7-14)22-20(15)21-16(11-27-22)28-19(29-21)10-18(25)31/h3-7,11,13,17,26H,2,8-10,12H2,1H3,(H2,25,31)(H,28,29)/t17-,23-/m1/s1
InChIKeyRXGVQLZPTBLBEX-UZUQRXQVSA-N
MW484.56 g/mol
LogP2.16
Rot. Bonds6

About 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide

2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide (PubChem CID 67323327) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide
PubChem CID67323327
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide
SMILESCC[C@]1(c2cn(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(CC(N)=O)nc4c23)CCNC[C@H]1F
InChIInChI=1S/C23H25FN6O3S/c1-2-23(8-9-26-12-17(23)24)15-13-30(34(32,33)14-6-4-3-5-7-14)22-20(15)21-16(11-27-22)28-19(29-21)10-18(25)31/h3-7,11,13,17,26H,2,8-10,12H2,1H3,(H2,25,31)(H,28,29)/t17-,23-/m1/s1
InChIKeyRXGVQLZPTBLBEX-UZUQRXQVSA-N
XLogP2.16
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide?
The IUPAC name of 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide (CID 67323327) is 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide?
The canonical SMILES for 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide is CC[C@]1(c2cn(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(CC(N)=O)nc4c23)CCNC[C@H]1F.
What is the InChIKey of 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide?
The InChIKey is RXGVQLZPTBLBEX-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-2-23(8-9-26-12-17(23)24)15-13-30(34(32,33)14-6-4-3-5-7-14)22-20(15)21-16(11-27-22)28-19(29-21)10-18(25)31/h3-7,11,13,17,26H,2,8-10,12H2,1H3,(H2,25,31)(H,28,29)/t17-,23-/m1/s1.
What are the key properties of 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide?
2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide has a molecular weight of 484.56 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide is sourced from PubChem (CID 67323327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).